USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 CYS SG : rot 157:sc=-0.00426 USER MOD Set 1.2: A 10 CYS SG : rot 155:sc= -0.167 USER MOD Set 1.3: A 19 HIS :FLIP no HD1:sc= -8.84! C(o=-22!,f=-18!) USER MOD Set 1.4: A 22 HIS : no HD1:sc= -5.5! C(o=-18!,f=-25!) USER MOD Set 1.5: A 23 CYS SG : rot -176:sc= -3.83! USER MOD Single : A 1 ALA N :NH3+ -98:sc= 0.0758 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.0807 F(o=-0.88,f=-0.081) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0193) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.240 5.101 3.870 1.00 0.00 N ATOM 2 CA ALA A 1 -2.024 3.706 4.335 1.00 0.00 C ATOM 3 C ALA A 1 -2.637 2.704 3.363 1.00 0.00 C ATOM 4 O ALA A 1 -3.468 3.063 2.529 1.00 0.00 O ATOM 5 CB ALA A 1 -2.611 3.519 5.726 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.388 5.439 3.379 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.049 5.128 3.217 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.434 5.713 4.688 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.950 3.524 4.376 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.446 2.493 6.055 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.127 4.205 6.421 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.681 3.724 5.700 1.00 0.00 H new ATOM 13 N VAL A 2 -2.222 1.447 3.477 1.00 0.00 N ATOM 14 CA VAL A 2 -2.730 0.392 2.609 1.00 0.00 C ATOM 15 C VAL A 2 -4.242 0.245 2.753 1.00 0.00 C ATOM 16 O VAL A 2 -4.936 -0.101 1.797 1.00 0.00 O ATOM 17 CB VAL A 2 -2.055 -0.961 2.914 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.373 -1.413 4.332 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.483 -2.013 1.902 1.00 0.00 C ATOM 0 H VAL A 2 -1.535 1.134 4.163 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.494 0.680 1.585 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.976 -0.831 2.834 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.887 -2.369 4.527 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.008 -0.670 5.041 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.451 -1.524 4.445 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.996 -2.960 2.134 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.565 -2.141 1.945 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.195 -1.693 0.901 1.00 0.00 H new ATOM 29 N SER A 3 -4.745 0.513 3.953 1.00 0.00 N ATOM 30 CA SER A 3 -6.174 0.411 4.223 1.00 0.00 C ATOM 31 C SER A 3 -6.964 1.364 3.331 1.00 0.00 C ATOM 32 O SER A 3 -8.106 1.085 2.967 1.00 0.00 O ATOM 33 CB SER A 3 -6.460 0.715 5.694 1.00 0.00 C ATOM 34 OG SER A 3 -6.429 -0.467 6.475 1.00 0.00 O ATOM 0 H SER A 3 -4.184 0.803 4.754 1.00 0.00 H new ATOM 0 HA SER A 3 -6.489 -0.609 4.004 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.723 1.424 6.072 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.436 1.190 5.787 1.00 0.00 H new ATOM 0 HG SER A 3 -6.613 -0.245 7.412 1.00 0.00 H new ATOM 40 N ALA A 4 -6.349 2.490 2.985 1.00 0.00 N ATOM 41 CA ALA A 4 -6.995 3.484 2.136 1.00 0.00 C ATOM 42 C ALA A 4 -6.372 3.513 0.744 1.00 0.00 C ATOM 43 O ALA A 4 -6.471 4.513 0.032 1.00 0.00 O ATOM 44 CB ALA A 4 -6.913 4.860 2.781 1.00 0.00 C ATOM 0 H ALA A 4 -5.404 2.737 3.279 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.043 3.204 2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.399 5.593 2.137 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.414 4.839 3.749 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.867 5.135 2.920 1.00 0.00 H new ATOM 50 N CYS A 5 -5.734 2.413 0.358 1.00 0.00 N ATOM 51 CA CYS A 5 -5.100 2.317 -0.952 1.00 0.00 C ATOM 52 C CYS A 5 -6.145 2.146 -2.049 1.00 0.00 C ATOM 53 O CYS A 5 -7.081 1.359 -1.914 1.00 0.00 O ATOM 54 CB CYS A 5 -4.114 1.146 -0.979 1.00 0.00 C ATOM 55 SG CYS A 5 -3.322 0.870 -2.595 1.00 0.00 S ATOM 0 H CYS A 5 -5.642 1.576 0.933 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.556 3.244 -1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.339 1.322 -0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.639 0.237 -0.685 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.202 0.231 -2.426 1.00 0.00 H new ATOM 60 N ALA A 6 -5.976 2.888 -3.138 1.00 0.00 N ATOM 61 CA ALA A 6 -6.901 2.819 -4.261 1.00 0.00 C ATOM 62 C ALA A 6 -6.444 1.790 -5.292 1.00 0.00 C ATOM 63 O ALA A 6 -7.247 1.285 -6.075 1.00 0.00 O ATOM 64 CB ALA A 6 -7.047 4.189 -4.909 1.00 0.00 C ATOM 0 H ALA A 6 -5.206 3.545 -3.266 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.872 2.503 -3.879 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.741 4.123 -5.747 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.429 4.899 -4.176 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.075 4.527 -5.269 1.00 0.00 H new ATOM 70 N LEU A 7 -5.149 1.486 -5.288 1.00 0.00 N ATOM 71 CA LEU A 7 -4.591 0.518 -6.226 1.00 0.00 C ATOM 72 C LEU A 7 -5.050 -0.900 -5.888 1.00 0.00 C ATOM 73 O LEU A 7 -4.956 -1.332 -4.738 1.00 0.00 O ATOM 74 CB LEU A 7 -3.063 0.587 -6.213 1.00 0.00 C ATOM 75 CG LEU A 7 -2.462 1.748 -7.008 1.00 0.00 C ATOM 76 CD1 LEU A 7 -1.272 2.343 -6.272 1.00 0.00 C ATOM 77 CD2 LEU A 7 -2.055 1.284 -8.399 1.00 0.00 C ATOM 0 H LEU A 7 -4.469 1.895 -4.648 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.952 0.769 -7.223 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.726 0.662 -5.179 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.669 -0.348 -6.610 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.221 2.524 -7.111 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.859 3.167 -6.854 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.594 2.712 -5.298 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.509 1.577 -6.135 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.629 2.121 -8.952 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.313 0.490 -8.315 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.931 0.908 -8.928 1.00 0.00 H new ATOM 89 N PRO A 8 -5.553 -1.649 -6.887 1.00 0.00 N ATOM 90 CA PRO A 8 -6.023 -3.021 -6.683 1.00 0.00 C ATOM 91 C PRO A 8 -4.873 -4.017 -6.574 1.00 0.00 C ATOM 92 O PRO A 8 -3.906 -3.948 -7.334 1.00 0.00 O ATOM 93 CB PRO A 8 -6.848 -3.294 -7.939 1.00 0.00 C ATOM 94 CG PRO A 8 -6.215 -2.452 -8.991 1.00 0.00 C ATOM 95 CD PRO A 8 -5.703 -1.219 -8.293 1.00 0.00 C ATOM 0 HA PRO A 8 -6.581 -3.131 -5.753 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.824 -4.350 -8.208 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.894 -3.026 -7.793 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.402 -2.988 -9.481 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.936 -2.190 -9.765 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.754 -0.886 -8.713 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.402 -0.387 -8.385 1.00 0.00 H new ATOM 103 N LYS A 9 -4.982 -4.940 -5.625 1.00 0.00 N ATOM 104 CA LYS A 9 -3.950 -5.949 -5.417 1.00 0.00 C ATOM 105 C LYS A 9 -2.600 -5.298 -5.130 1.00 0.00 C ATOM 106 O LYS A 9 -1.549 -5.860 -5.440 1.00 0.00 O ATOM 107 CB LYS A 9 -3.841 -6.857 -6.643 1.00 0.00 C ATOM 108 CG LYS A 9 -5.020 -7.801 -6.809 1.00 0.00 C ATOM 109 CD LYS A 9 -4.722 -9.172 -6.225 1.00 0.00 C ATOM 110 CE LYS A 9 -5.990 -9.859 -5.742 1.00 0.00 C ATOM 111 NZ LYS A 9 -6.181 -9.699 -4.273 1.00 0.00 N ATOM 0 H LYS A 9 -5.775 -5.010 -4.987 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.234 -6.549 -4.552 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.753 -6.238 -7.536 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.925 -7.443 -6.570 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.897 -7.379 -6.319 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.262 -7.900 -7.867 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.235 -9.792 -6.978 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.023 -9.071 -5.395 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.850 -9.445 -6.268 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.946 -10.920 -5.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.056 -10.181 -3.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.372 -10.117 -3.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.249 -8.688 -4.040 1.00 0.00 H new ATOM 125 N CYS A 10 -2.636 -4.109 -4.537 1.00 0.00 N ATOM 126 CA CYS A 10 -1.418 -3.380 -4.208 1.00 0.00 C ATOM 127 C CYS A 10 -0.589 -4.142 -3.179 1.00 0.00 C ATOM 128 O CYS A 10 0.612 -4.339 -3.358 1.00 0.00 O ATOM 129 CB CYS A 10 -1.762 -1.989 -3.674 1.00 0.00 C ATOM 130 SG CYS A 10 -0.392 -0.792 -3.766 1.00 0.00 S ATOM 0 H CYS A 10 -3.497 -3.630 -4.274 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.828 -3.277 -5.119 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.610 -1.597 -4.235 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.081 -2.080 -2.636 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.873 0.415 -3.811 1.00 0.00 H new ATOM 135 N ALA A 11 -1.240 -4.567 -2.101 1.00 0.00 N ATOM 136 CA ALA A 11 -0.564 -5.308 -1.043 1.00 0.00 C ATOM 137 C ALA A 11 -0.009 -6.629 -1.566 1.00 0.00 C ATOM 138 O ALA A 11 -0.562 -7.222 -2.492 1.00 0.00 O ATOM 139 CB ALA A 11 -1.515 -5.555 0.117 1.00 0.00 C ATOM 0 H ALA A 11 -2.235 -4.411 -1.937 1.00 0.00 H new ATOM 0 HA ALA A 11 0.274 -4.707 -0.690 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.998 -6.109 0.900 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.859 -4.600 0.515 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.371 -6.133 -0.231 1.00 0.00 H new ATOM 145 N ALA A 12 1.087 -7.083 -0.968 1.00 0.00 N ATOM 146 CA ALA A 12 1.718 -8.333 -1.372 1.00 0.00 C ATOM 147 C ALA A 12 1.536 -9.413 -0.310 1.00 0.00 C ATOM 148 O ALA A 12 1.564 -10.606 -0.614 1.00 0.00 O ATOM 149 CB ALA A 12 3.197 -8.110 -1.652 1.00 0.00 C ATOM 0 H ALA A 12 1.557 -6.603 -0.201 1.00 0.00 H new ATOM 0 HA ALA A 12 1.232 -8.676 -2.286 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.656 -9.052 -1.953 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.310 -7.379 -2.453 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.686 -7.739 -0.751 1.00 0.00 H new ATOM 155 N ALA A 13 1.349 -8.990 0.936 1.00 0.00 N ATOM 156 CA ALA A 13 1.162 -9.922 2.039 1.00 0.00 C ATOM 157 C ALA A 13 0.712 -9.195 3.301 1.00 0.00 C ATOM 158 O ALA A 13 1.088 -9.569 4.412 1.00 0.00 O ATOM 159 CB ALA A 13 2.446 -10.694 2.300 1.00 0.00 C ATOM 0 H ALA A 13 1.323 -8.007 1.206 1.00 0.00 H new ATOM 0 HA ALA A 13 0.379 -10.626 1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.292 -11.387 3.127 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.723 -11.252 1.406 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.244 -9.997 2.555 1.00 0.00 H new ATOM 165 N ALA A 14 -0.094 -8.154 3.122 1.00 0.00 N ATOM 166 CA ALA A 14 -0.596 -7.371 4.246 1.00 0.00 C ATOM 167 C ALA A 14 0.538 -6.633 4.951 1.00 0.00 C ATOM 168 O ALA A 14 0.762 -6.816 6.148 1.00 0.00 O ATOM 169 CB ALA A 14 -1.341 -8.267 5.226 1.00 0.00 C ATOM 0 H ALA A 14 -0.414 -7.832 2.208 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.290 -6.626 3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.709 -7.668 6.059 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.182 -8.740 4.719 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.666 -9.035 5.602 1.00 0.00 H new ATOM 175 N ASN A 15 1.250 -5.801 4.200 1.00 0.00 N ATOM 176 CA ASN A 15 2.361 -5.033 4.751 1.00 0.00 C ATOM 177 C ASN A 15 2.338 -3.605 4.242 1.00 0.00 C ATOM 178 O ASN A 15 2.800 -3.306 3.140 1.00 0.00 O ATOM 179 CB ASN A 15 3.695 -5.697 4.406 1.00 0.00 C ATOM 180 CG ASN A 15 4.683 -5.640 5.554 1.00 0.00 C ATOM 181 OD1 ASN A 15 5.195 -4.448 5.836 1.00 0.00 O flip ATOM 182 ND2 ASN A 15 4.982 -6.656 6.181 1.00 0.00 N flip ATOM 0 H ASN A 15 1.078 -5.641 3.207 1.00 0.00 H new ATOM 0 HA ASN A 15 2.251 -5.011 5.835 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.520 -6.737 4.132 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.127 -5.206 3.534 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.564 -7.552 5.930 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.648 -6.602 6.952 1.00 0.00 H new ATOM 189 N VAL A 16 1.798 -2.728 5.072 1.00 0.00 N ATOM 190 CA VAL A 16 1.697 -1.312 4.765 1.00 0.00 C ATOM 191 C VAL A 16 2.994 -0.778 4.157 1.00 0.00 C ATOM 192 O VAL A 16 2.969 0.023 3.223 1.00 0.00 O ATOM 193 CB VAL A 16 1.351 -0.537 6.052 1.00 0.00 C ATOM 194 CG1 VAL A 16 1.923 0.877 6.036 1.00 0.00 C ATOM 195 CG2 VAL A 16 -0.155 -0.503 6.261 1.00 0.00 C ATOM 0 H VAL A 16 1.415 -2.981 5.983 1.00 0.00 H new ATOM 0 HA VAL A 16 0.907 -1.172 4.027 1.00 0.00 H new ATOM 0 HB VAL A 16 1.812 -1.064 6.887 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.656 1.388 6.961 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.008 0.829 5.948 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.514 1.425 5.187 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.383 0.048 7.174 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.629 -0.011 5.412 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.533 -1.522 6.347 1.00 0.00 H new ATOM 205 N ALA A 17 4.125 -1.228 4.692 1.00 0.00 N ATOM 206 CA ALA A 17 5.426 -0.795 4.196 1.00 0.00 C ATOM 207 C ALA A 17 5.556 -1.065 2.702 1.00 0.00 C ATOM 208 O ALA A 17 5.909 -0.175 1.929 1.00 0.00 O ATOM 209 CB ALA A 17 6.543 -1.489 4.962 1.00 0.00 C ATOM 0 H ALA A 17 4.167 -1.890 5.467 1.00 0.00 H new ATOM 0 HA ALA A 17 5.510 0.280 4.354 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.508 -1.155 4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.466 -1.241 6.021 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.456 -2.568 4.834 1.00 0.00 H new ATOM 215 N ALA A 18 5.258 -2.296 2.301 1.00 0.00 N ATOM 216 CA ALA A 18 5.330 -2.679 0.897 1.00 0.00 C ATOM 217 C ALA A 18 4.381 -1.831 0.056 1.00 0.00 C ATOM 218 O ALA A 18 4.567 -1.686 -1.152 1.00 0.00 O ATOM 219 CB ALA A 18 5.010 -4.157 0.735 1.00 0.00 C ATOM 0 H ALA A 18 4.965 -3.045 2.928 1.00 0.00 H new ATOM 0 HA ALA A 18 6.346 -2.503 0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.068 -4.428 -0.319 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.728 -4.749 1.302 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.004 -4.354 1.106 1.00 0.00 H new ATOM 225 N HIS A 19 3.362 -1.271 0.705 1.00 0.00 N ATOM 226 CA HIS A 19 2.384 -0.437 0.021 1.00 0.00 C ATOM 227 C HIS A 19 2.813 1.033 0.011 1.00 0.00 C ATOM 228 O HIS A 19 3.038 1.613 -1.047 1.00 0.00 O ATOM 229 CB HIS A 19 1.005 -0.593 0.678 1.00 0.00 C ATOM 230 CG HIS A 19 0.160 0.643 0.618 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.092 1.548 1.595 1.00 0.00 N flip ATOM 232 CD2 HIS A 19 -0.455 1.058 -0.543 1.00 0.00 C flip ATOM 233 CE1 HIS A 19 -0.860 2.534 1.036 1.00 0.00 C flip ATOM 234 NE2 HIS A 19 -1.047 2.195 -0.248 1.00 0.00 N flip ATOM 0 H HIS A 19 3.195 -1.382 1.705 1.00 0.00 H new ATOM 0 HA HIS A 19 2.321 -0.769 -1.015 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.472 -1.410 0.191 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.141 -0.878 1.721 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.452 0.554 -1.498 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.241 3.414 1.533 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.583 2.751 -0.914 1.00 0.00 H new ATOM 242 N MET A 20 2.915 1.635 1.190 1.00 0.00 N ATOM 243 CA MET A 20 3.303 3.040 1.301 1.00 0.00 C ATOM 244 C MET A 20 4.567 3.348 0.494 1.00 0.00 C ATOM 245 O MET A 20 4.806 4.495 0.117 1.00 0.00 O ATOM 246 CB MET A 20 3.520 3.414 2.768 1.00 0.00 C ATOM 247 CG MET A 20 3.395 4.904 3.041 1.00 0.00 C ATOM 248 SD MET A 20 1.765 5.361 3.661 1.00 0.00 S ATOM 249 CE MET A 20 2.137 6.906 4.487 1.00 0.00 C ATOM 0 H MET A 20 2.735 1.175 2.082 1.00 0.00 H new ATOM 0 HA MET A 20 2.490 3.637 0.888 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.796 2.879 3.382 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.510 3.078 3.077 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.152 5.201 3.767 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.599 5.456 2.123 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.225 7.314 4.923 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.869 6.730 5.275 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.543 7.615 3.766 1.00 0.00 H new ATOM 259 N THR A 21 5.375 2.323 0.239 1.00 0.00 N ATOM 260 CA THR A 21 6.616 2.491 -0.515 1.00 0.00 C ATOM 261 C THR A 21 6.381 3.195 -1.854 1.00 0.00 C ATOM 262 O THR A 21 7.296 3.802 -2.410 1.00 0.00 O ATOM 263 CB THR A 21 7.277 1.133 -0.754 1.00 0.00 C ATOM 264 OG1 THR A 21 8.552 1.292 -1.349 1.00 0.00 O ATOM 265 CG2 THR A 21 6.465 0.220 -1.647 1.00 0.00 C ATOM 0 H THR A 21 5.194 1.366 0.543 1.00 0.00 H new ATOM 0 HA THR A 21 7.276 3.120 0.082 1.00 0.00 H new ATOM 0 HB THR A 21 7.356 0.675 0.232 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.958 0.412 -1.492 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.991 -0.726 -1.775 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.493 0.035 -1.191 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.325 0.692 -2.619 1.00 0.00 H new ATOM 273 N HIS A 22 5.158 3.110 -2.370 1.00 0.00 N ATOM 274 CA HIS A 22 4.823 3.741 -3.646 1.00 0.00 C ATOM 275 C HIS A 22 3.608 4.641 -3.506 1.00 0.00 C ATOM 276 O HIS A 22 3.500 5.675 -4.164 1.00 0.00 O ATOM 277 CB HIS A 22 4.540 2.682 -4.714 1.00 0.00 C ATOM 278 CG HIS A 22 3.824 1.468 -4.197 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.345 0.198 -4.309 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.630 1.327 -3.557 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.513 -0.668 -3.767 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.466 -0.012 -3.302 1.00 0.00 N ATOM 0 H HIS A 22 4.385 2.613 -1.928 1.00 0.00 H new ATOM 0 HA HIS A 22 5.680 4.343 -3.949 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.944 3.132 -5.508 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.484 2.371 -5.162 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.942 2.119 -3.299 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.663 -1.736 -3.712 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.665 -0.432 -2.830 1.00 0.00 H new ATOM 291 N CYS A 23 2.689 4.222 -2.656 1.00 0.00 N ATOM 292 CA CYS A 23 1.463 4.952 -2.422 1.00 0.00 C ATOM 293 C CYS A 23 1.665 6.052 -1.385 1.00 0.00 C ATOM 294 O CYS A 23 1.801 5.778 -0.192 1.00 0.00 O ATOM 295 CB CYS A 23 0.399 3.971 -1.953 1.00 0.00 C ATOM 296 SG CYS A 23 -0.470 3.099 -3.303 1.00 0.00 S ATOM 0 H CYS A 23 2.774 3.365 -2.109 1.00 0.00 H new ATOM 0 HA CYS A 23 1.148 5.432 -3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.865 3.233 -1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.335 4.509 -1.353 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.406 2.349 -2.803 1.00 0.00 H new ATOM 301 N ALA A 24 1.684 7.298 -1.847 1.00 0.00 N ATOM 302 CA ALA A 24 1.869 8.440 -0.959 1.00 0.00 C ATOM 303 C ALA A 24 1.455 9.739 -1.643 1.00 0.00 C ATOM 304 O ALA A 24 2.013 10.801 -1.367 1.00 0.00 O ATOM 305 CB ALA A 24 3.317 8.521 -0.499 1.00 0.00 C ATOM 0 H ALA A 24 1.574 7.543 -2.831 1.00 0.00 H new ATOM 0 HA ALA A 24 1.230 8.299 -0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.441 9.378 0.163 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.581 7.608 0.035 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.968 8.635 -1.366 1.00 0.00 H new ATOM 311 N LYS A 25 0.475 9.646 -2.535 1.00 0.00 N ATOM 312 CA LYS A 25 -0.013 10.815 -3.258 1.00 0.00 C ATOM 313 C LYS A 25 -1.396 11.224 -2.759 1.00 0.00 C ATOM 314 O LYS A 25 -2.347 10.435 -2.940 1.00 0.00 O ATOM 315 CB LYS A 25 -0.065 10.527 -4.759 1.00 0.00 C ATOM 316 CG LYS A 25 0.043 11.774 -5.622 1.00 0.00 C ATOM 317 CD LYS A 25 0.701 11.472 -6.958 1.00 0.00 C ATOM 318 CE LYS A 25 -0.331 11.287 -8.059 1.00 0.00 C ATOM 319 NZ LYS A 25 -1.011 9.965 -7.966 1.00 0.00 N ATOM 320 OXT LYS A 25 -1.516 12.330 -2.193 1.00 1.00 O ATOM 0 H LYS A 25 0.003 8.774 -2.775 1.00 0.00 H new ATOM 0 HA LYS A 25 0.678 11.638 -3.077 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.745 9.845 -5.018 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.999 10.015 -4.990 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.951 12.188 -5.790 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.620 12.534 -5.095 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.376 12.285 -7.224 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.307 10.570 -6.871 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.074 12.082 -7.998 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.154 11.378 -9.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.658 9.850 -8.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.299 9.207 -7.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.552 9.914 -7.079 1.00 0.00 H new